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538-39-6

Basic Information
CAS No.: 538-39-6
Name: 1,2-DI(P-TOLYL)ETHANE
Article Data: 166
Molecular Structure:
Molecular Structure of 538-39-6 (1,2-DI(P-TOLYL)ETHANE)
Formula: C16H18
Molecular Weight: 210.319
Synonyms: 4,4'-Dimethylbibenzyl;1,2-Di-p-tolylethane;
Density: 0.975 g/cm3
Melting Point: 80-83 °C
Boiling Point: 298.3 °C at 760 mmHg
Flash Point: 136.8 °C
Hazard Symbols: HarmfulXn
Risk Codes: 22
Safety: 36
PSA: 0.00000
LogP: 4.08860
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Specification

The Benzene,1,1'-(1,2-ethanediyl)bis[4-methyl-, with the CAS registry number 538-39-6, is also known as 4,4'-Dimethylbibenzyl and 1,2-Di-p-tolylethane. It belongs to the product categories of Aromatic Hydrocarbons (substituted) & Derivatives; Arenes; Building Blocks; Organic Building Blocks. This chemical's molecular formula is C16H18 and molecular weight is 210.3141. What's more, its IUPAC name is called 1-Methyl-4-[2-(4-methylphenyl)ethyl]benzene.

Physical properties about this chemical are: (1)ACD/LogP: 5.62; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.62; (4)ACD/LogD (pH 7.4): 5.62; (5)ACD/BCF (pH 5.5): 10979.3; (6)ACD/BCF (pH 7.4): 10979.3; (7)ACD/KOC (pH 5.5): 27153.9; (8)ACD/KOC (pH 7.4): 27153.9; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 69.93 cm3; (15)Molar Volume: 215.5 cm3; (16)Surface Tension: 36.9 dyne/cm; (17)Density: 0.975 g/cm3; (18)Flash Point: 136.8 °C; (19)Enthalpy of Vaporization: 51.67 kJ/mol; (20)Boiling Point: 298.3 °C at 760 mmHg; (21)Vapour Pressure: 0.00227 mmHg at 25 °C; (22)Melting Point: 80-83 °C.

Preparation of Benzene,1,1'-(1,2-ethanediyl)bis[4-methyl-: this chemical can be prepared by 1-Chloromethyl-4-methyl-benzene.

This reaction needs reagent Mg and solvent Tetrahydrofuran. The yield is 93%.

Uses of Benzene,1,1'-(1,2-ethanediyl)bis[4-methyl-: it is used to produce other chemicals. For example, it is used to produce 4-Methyl-benzaldehyde.

The reaction occurs with reagents O2, 1,4-Dicyanonaphtalene and other condition of heating for 4 days. The yield is 58%.

When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health. And it is harmful if swallowed. Therefore, you should wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1) SMILES: c1(ccc(cc1)C)CCc2ccc(cc2)C
(2) InChI: InChI=1/C16H18/c1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
(3) InChIKey: XCCQFUHBIRHLQT-UHFFFAOYAL

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 725mg/kg (725mg/kg)   "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 43, 1986.